1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C26H25FN4O4S2 — CID 22576712

About 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 22576712) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 22576712
• Molecular Formula: C26H25FN4O4S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.13
• IUPAC Name: 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4/C=C/c4ccccc4F)CC3)sc2c1
• InChI: InChI=1S/C26H25FN4O4S2/c1-16-7-9-21-23(15-16)36-26(28-21)29-25(32)19-11-13-31(14-12-19)37(33,34)24-17(2)30-35-22(24)10-8-18-5-3-4-6-20(18)27/h3-10,15,19H,11-14H2,1-2H3,(H,28,29,32)/b10-8+
• InChIKey: PDPXTOPNGBTGCL-CSKARUKUSA-N
• XLogP: 5.25
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 22576712) is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4/C=C/c4ccccc4F)CC3)sc2c1.

What is the InChIKey of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is PDPXTOPNGBTGCL-CSKARUKUSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-16-7-9-21-23(15-16)36-26(28-21)29-25(32)19-11-13-31(14-12-19)37(33,34)24-17(2)30-35-22(24)10-8-18-5-3-4-6-20(18)27/h3-10,15,19H,11-14H2,1-2H3,(H,28,29,32)/b10-8+.

What are the key properties of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 22576712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).